4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide

C30H31FN4O4S — CID 155317827

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NCCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C30H31FN4O4S/c1-30(2,18-39-3)28-27(19-5-7-20(8-6-19)29(36)32-13-14-40(4,37)38)24-16-25-21(17-33-34-25)15-26(24)35(28)23-11-9-22(31)10-12-23/h5-12,15-17H,13-14,18H2,1-4H3,(H,32,36)(H,33,34)
InChIKeyXHSAPMJPQWRTCG-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.01
Rot. Bonds9

About 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide (PubChem CID 155317827) has the molecular formula C30H31FN4O4S and a molecular weight of 562.67 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide
PubChem CID155317827
Molecular FormulaC30H31FN4O4S
Molecular Weight562.67 g/mol
Exact Mass562.21
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NCCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C30H31FN4O4S/c1-30(2,18-39-3)28-27(19-5-7-20(8-6-19)29(36)32-13-14-40(4,37)38)24-16-25-21(17-33-34-25)15-26(24)35(28)23-11-9-22(31)10-12-23/h5-12,15-17H,13-14,18H2,1-4H3,(H,32,36)(H,33,34)
InChIKeyXHSAPMJPQWRTCG-UHFFFAOYSA-N
XLogP5.01
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide (CID 155317827) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NCCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is XHSAPMJPQWRTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4S/c1-30(2,18-39-3)28-27(19-5-7-20(8-6-19)29(36)32-13-14-40(4,37)38)24-16-25-21(17-33-34-25)15-26(24)35(28)23-11-9-22(31)10-12-23/h5-12,15-17H,13-14,18H2,1-4H3,(H,32,36)(H,33,34).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 562.67 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 155317827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).